Dear Prof. Paolo,
I am also having same error on same cluster which Mr. A. Kar using with
QE_6.3 and "composer_xe_2015".
I am invoking the command "mpirun -np 32 $QE/pw.x -npool 2 *in ...
*out for vc-relax.
For me it happen in the last scf, after a message "End final coordinates".
It went okay till scf cycle 53.
It happens in some cases only.
Below seems strand for me: (grep scf *out)
A final scf calculation at the relaxed structure.
estimated scf accuracy< 0.35117344 Ry
estimated scf accuracy< 32.50696577 Ry
estimated scf accuracy< 0.15737732 Ry
estimated scf accuracy< 0.08941433 Ry
estimated scf accuracy< 0.04130004 Ry
estimated scf accuracy< 0.03367160 Ry
estimated scf accuracy< 0.01518230 Ry
estimated scf accuracy< 0.01241863 Ry
estimated scf accuracy< 0.00237884 Ry
estimated scf accuracy< 0.02059544 Ry
estimated scf accuracy< 0.01326459 Ry
estimated scf accuracy< 0.02823102 Ry
estimated scf accuracy< 0.14757734 Ry
estimated scf accuracy< 0.05952341 Ry
estimated scf accuracy< 0.05929330 Ry
estimated scf accuracy< 0.00738492 Ry
estimated scf accuracy< 0.00555608 Ry
estimated scf accuracy< 0.00535798 Ry
estimated scf accuracy< 0.00688829 Ry
estimated scf accuracy< 0.00169491 Ry
estimated scf accuracy< 0.00067948 Ry
estimated scf accuracy< 0.06297539 Ry
estimated scf accuracy< 0.05981938 Ry
estimated scf accuracy< 0.05814955 Ry
estimated scf accuracy< 0.06202781 Ry
estimated scf accuracy< 0.06178400 Ry
estimated scf accuracy< 0.05837077 Ry
estimated scf accuracy< 0.07705482 Ry
estimated scf accuracy< 0.03734422 Ry
estimated scf accuracy< 0.01355381 Ry
estimated scf accuracy< 0.02777065 Ry
estimated scf accuracy< 0.02632385 Ry
estimated scf accuracy< 0.02607268 Ry
estimated scf accuracy< 0.01001318 Ry
estimated scf accuracy< 0.00563499 Ry
estimated scf accuracy< 0.5798 Ry
estimated scf accuracy< 0.00066655 Ry
estimated scf accuracy< 0.0103 Ry
estimated scf accuracy< 0.0082 Ry
estimated scf accuracy< 0.0002 Ry
estimated scf accuracy< 0.0001 Ry
estimated scf accuracy< 6.0E-11 Ry
estimated scf accuracy< 0.7832 Ry
estimated scf accuracy< 0.7830 Ry
estimated scf accuracy< 0.7712 Ry
estimated scf accuracy< 0.7558 Ry
estimated scf accuracy< 0.7271 Ry
estimated scf accuracy< 0.6239 Ry
estimated scf accuracy< 0.4313 Ry
estimated scf accuracy< 0.2601 Ry
I still have double on my PPs. If this is due to something else, please let
me know what additional information I can supply to reproduce the error
message.
Kind regards
Bhamu
CSIR-NCL, Pune
India
On Mon, Oct 22, 2018 at 11:19 AM Paolo Giannozzi
wrote:
> QE version?
>
> On Sat, Oct 20, 2018 at 9:01 AM arini kar wrote:
>
>> Dear Quantum Espresso users,
>>
>> I have been trying to relax a 2x2x1 supercell of hematite doped with Ge
>> and an oxygen vacancy. However, after a few electronic iterations, I
>> received the following error:
>>
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112): MPI_Bcast(buf=0x11806c00, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112): MPI_Bcast(buf=0x56fced0, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112): MPI_Bcast(buf=0x1080d330, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112): MPI_Bcast(buf=0x10c025c0, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x8405) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
